2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol

C12H15Cl2NO3 — CID 3063613

IUPAC2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol
SMILESCN(CCO)CC1COc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H15Cl2NO3/c1-15(2-3-16)6-8-7-17-11-4-9(13)10(14)5-12(11)18-8/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeySGVZSLQLULUCLN-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.06
Rot. Bonds4

About 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol

2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol (PubChem CID 3063613) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol
PubChem CID3063613
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol
SMILESCN(CCO)CC1COc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H15Cl2NO3/c1-15(2-3-16)6-8-7-17-11-4-9(13)10(14)5-12(11)18-8/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeySGVZSLQLULUCLN-UHFFFAOYSA-N
XLogP2.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol?
The IUPAC name of 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol (CID 3063613) is 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol.
What is the SMILES notation for 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol?
The canonical SMILES for 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol is CN(CCO)CC1COc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol?
The InChIKey is SGVZSLQLULUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-15(2-3-16)6-8-7-17-11-4-9(13)10(14)5-12(11)18-8/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol?
2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol has a molecular weight of 292.16 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl-methylamino]ethanol is sourced from PubChem (CID 3063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).